#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:10:00 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/08/2240851.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240851 _cell_angle_alpha 94.478 _cell_angle_beta 108.271 _cell_angle_gamma 103.311 _cell_length_a 6.7560 _cell_length_b 7.9878 _cell_length_c 7.9911 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.7686 _cod_data_source_file hb7444Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3-Hydroxymethyl-4H-chromene-4-one' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 1135.46 1155.36 4.21 o 2 0 0 1491.44 1442.81 156.17 o 3 0 0 0.50 0.11 0.19 o 4 0 0 102.55 115.05 5.37 o 5 0 0 42.04 41.09 1.02 o 6 0 0 8.90 7.73 0.74 o 7 0 0 43.25 44.88 1.44 o 8 0 0 41.62 40.66 1.44 o -8 1 0 48.77 48.95 1.55 o -7 1 0 0.81 0.81 0.68 o -6 1 0 23.57 22.49 0.89 o -5 1 0 671.93 643.88 7.32 o -4 1 0 28.23 23.58 0.77 o -3 1 0 157.43 143.10 16.86 o -2 1 0 172.96 165.24 1.89 o -1 1 0 1356.42 1305.36 4.70 o 0 1 0 923.69 271.64 411.95 o 1 1 0 181.96 164.46 1.95 o 2 1 0 843.24 828.93 12.22 o 3 1 0 492.96 542.37 21.45 o 4 1 0 9.34 7.52 0.36 o 5 1 0 13.74 14.64 0.71 o 6 1 0 17.73 16.31 0.92 o 7 1 0 9.37 10.04 0.97 o -8 2 0 0.45 -0.50 0.61 o -7 2 0 22.85 21.33 1.07 o -6 2 0 546.26 523.03 7.39 o -5 2 0 780.71 780.29 8.03 o -4 2 0 96.85 102.53 1.03 o -3 2 0 4.17 3.75 0.19 o -2 2 0 1135.26 1181.53 4.51 o -1 2 0 151.77 171.09 1.51 o 0 2 0 8.50 8.25 4.90 o 1 2 0 89.58 68.75 18.22 o 2 2 0 29.72 32.31 0.56 o 3 2 0 3.14 1.66 0.34 o 4 2 0 1.85 2.36 0.30 o 5 2 0 3.62 2.91 0.36 o 6 2 0 0.78 0.81 0.48 o 7 2 0 0.87 0.33 0.62 o -8 3 0 80.96 72.07 1.77 o -7 3 0 36.62 35.61 1.27 o -6 3 0 291.97 295.15 3.98 o -5 3 0 131.02 131.56 1.71 o -4 3 0 1.08 0.09 0.25 o -3 3 0 17.01 23.95 0.60 o -2 3 0 9.09 7.43 0.29 o -1 3 0 5.64 7.50 0.26 o 0 3 0 136.08 78.61 74.98 o 1 3 0 75.25 62.15 24.44 o 2 3 0 26.46 19.45 0.99 o 3 3 0 63.19 47.83 7.81 o 4 3 0 0.01 0.24 0.39 o 5 3 0 20.16 23.32 1.01 o 6 3 0 3.34 5.68 0.59 o 7 3 0 40.36 35.96 1.34 o -8 4 0 3.23 3.19 0.50 o -7 4 0 14.87 16.50 1.01 o -6 4 0 41.83 39.35 1.20 o -5 4 0 23.34 27.56 0.85 o -4 4 0 68.21 81.16 2.24 o -3 4 0 95.56 117.28 0.97 o -2 4 0 7.72 7.53 0.88 o -1 4 0 115.79 145.02 1.37 o 0 4 0 12.15 12.29 7.22 o 1 4 0 15.60 8.78 2.95 o 2 4 0 74.30 71.02 6.07 o 3 4 0 52.50 49.84 1.11 o 4 4 0 30.89 31.49 0.99 o 5 4 0 87.86 87.15 1.81 o 6 4 0 7.84 8.32 0.80 o -8 5 0 18.99 23.58 1.18 o -7 5 0 11.42 9.71 0.70 o -6 5 0 0.12 0.22 0.62 o -5 5 0 1.97 1.75 0.33 o -4 5 0 8.10 9.76 0.60 o -3 5 0 12.48 12.49 6.32 o -2 5 0 29.46 25.87 12.07 o -1 5 0 72.24 73.14 21.01 o 0 5 0 0.01 0.26 0.27 o 1 5 0 50.10 35.64 13.51 o 2 5 0 155.49 148.39 1.82 o 3 5 0 340.56 323.54 2.90 o 4 5 0 16.48 14.64 0.91 o 5 5 0 4.45 6.07 0.60 o -7 6 0 27.63 28.11 1.16 o -6 6 0 8.95 11.26 0.84 o -5 6 0 65.48 72.10 1.46 o -4 6 0 0.02 -0.40 0.42 o -3 6 0 16.19 19.32 0.74 o -2 6 0 1.02 1.77 0.29 o -1 6 0 7.45 10.10 0.62 o 0 6 0 29.08 24.64 17.30 o 1 6 0 1.76 2.12 0.35 o 2 6 0 529.10 438.10 4.79 o 3 6 0 154.01 188.45 2.45 o 4 6 0 14.04 14.54 0.90 o 5 6 0 24.29 27.55 1.22 o -7 7 0 12.19 11.34 0.86 o -6 7 0 0.07 -0.80 0.80 o -5 7 0 59.86 66.57 1.56 o -4 7 0 1.18 0.88 0.65 o -3 7 0 779.26 971.83 9.85 o -2 7 0 166.95 219.98 3.30 o -1 7 0 196.11 253.86 3.58 o 0 7 0 0.59 0.20 0.72 o 1 7 0 18.97 18.06 0.95 o 2 7 0 23.50 27.77 1.13 o 3 7 0 1.16 0.47 0.58 o 4 7 0 14.54 19.93 1.15 o -6 8 0 3.73 4.95 0.46 o -5 8 0 12.31 14.84 1.00 o -4 8 0 56.30 69.74 1.65 o -3 8 0 325.56 335.55 3.19 o -2 8 0 0.04 -0.06 0.64 o -1 8 0 5.90 4.39 0.52 o 0 8 0 117.42 108.50 21.41 o 1 8 0 0.02 -0.38 0.49 o 2 8 0 0.26 -0.28 0.49 o 3 8 0 24.84 37.90 1.37 o -5 9 0 63.92 75.31 1.83 o -4 9 0 3.71 4.24 0.48 o -3 9 0 17.18 19.97 0.97 o -2 9 0 0.49 0.36 0.55 o -1 9 0 15.46 11.55 0.83 o 0 9 0 9.07 6.94 3.02 o 1 9 0 0.75 2.13 0.52 o 2 9 0 3.25 4.62 0.59 o -4 10 0 6.68 4.43 0.56 o -3 10 0 33.34 12.33 1.01 o -2 10 0 2.17 0.73 0.74 o -1 10 0 18.06 12.39 0.97 o 0 -10 1 42.41 36.85 15.79 o 1 -10 1 4.45 3.60 0.60 o 2 -10 1 12.41 7.43 0.66 o 3 -10 1 0.30 -0.50 0.68 o 4 -10 1 1.47 1.04 0.70 o -2 -9 1 2.11 3.61 0.56 o -1 -9 1 0.19 -0.51 0.74 o 0 -9 1 2.87 4.92 0.70 o 1 -9 1 0.03 -0.58 0.58 o 2 -9 1 0.09 -0.20 0.53 o 3 -9 1 5.71 7.74 0.73 o 4 -9 1 10.87 12.66 0.87 o 5 -9 1 0.92 1.64 0.45 o -3 -8 1 4.14 7.22 0.60 o -2 -8 1 58.93 70.11 1.66 o -1 -8 1 17.51 24.95 1.01 o 0 -8 1 11.90 8.91 2.71 o 1 -8 1 21.52 18.74 0.95 o 2 -8 1 52.81 39.00 1.22 o 3 -8 1 192.90 171.76 2.35 o 4 -8 1 8.38 11.29 0.71 o 5 -8 1 4.38 4.21 0.64 o 6 -8 1 26.10 25.97 1.18 o -4 -7 1 10.35 12.15 0.84 o -3 -7 1 2.59 2.62 0.40 o -2 -7 1 138.89 171.50 2.34 o -1 -7 1 36.62 40.00 1.15 o 0 -7 1 32.59 37.09 2.74 o 1 -7 1 62.62 82.07 1.47 o 2 -7 1 53.98 67.89 1.34 o 3 -7 1 40.75 49.20 1.20 o 4 -7 1 12.97 14.70 0.88 o 5 -7 1 262.52 278.39 3.01 o 6 -7 1 159.45 167.85 2.57 o 7 -7 1 3.23 2.99 0.48 o -5 -6 1 11.47 11.56 0.89 o -4 -6 1 7.84 6.93 0.51 o -3 -6 1 197.38 223.84 2.60 o -2 -6 1 47.71 37.95 1.09 o -1 -6 1 26.72 33.78 0.96 o 0 -6 1 136.87 134.94 6.56 o 1 -6 1 153.04 192.43 1.98 o 2 -6 1 9.87 9.10 0.59 o 3 -6 1 1.35 1.41 0.31 o 4 -6 1 0.11 -0.45 0.45 o 5 -6 1 8.77 10.19 0.77 o 6 -6 1 9.89 10.78 0.91 o 7 -6 1 0.78 -0.11 0.62 o -6 -5 1 0.61 -0.27 0.68 o -5 -5 1 0.38 0.56 0.49 o -4 -5 1 0.34 0.11 0.62 o -3 -5 1 0.67 0.61 0.30 o -2 -5 1 25.62 32.83 0.92 o -1 -5 1 109.55 133.96 4.53 o 0 -5 1 786.27 778.41 34.22 o 1 -5 1 0.03 -0.49 0.75 o 2 -5 1 61.62 54.81 14.45 o 3 -5 1 7.85 10.09 0.61 o 4 -5 1 26.68 27.74 0.85 o 5 -5 1 6.00 7.05 0.59 o 6 -5 1 7.79 7.96 0.79 o 7 -5 1 18.63 16.79 1.10 o -6 -4 1 0.72 0.11 0.82 o -5 -4 1 19.18 13.82 0.88 o -4 -4 1 0.05 0.22 0.41 o -3 -4 1 30.32 22.85 0.78 o -2 -4 1 179.99 203.20 2.49 o -1 -4 1 0.38 2.56 0.28 o 0 -4 1 246.34 236.59 4.38 o 1 -4 1 215.89 255.93 3.39 o 2 -4 1 208.18 260.46 2.22 o 3 -4 1 739.69 881.98 8.73 o 4 -4 1 0.01 -0.27 0.36 o 5 -4 1 65.61 67.17 1.34 o 6 -4 1 12.03 13.28 0.83 o 7 -4 1 1.36 -0.84 0.84 o -7 -3 1 40.55 39.10 1.40 o -6 -3 1 73.49 58.79 1.53 o -5 -3 1 180.84 157.08 2.08 o -4 -3 1 5.38 5.43 0.52 o -3 -3 1 221.21 215.61 36.34 o -2 -3 1 159.25 170.54 19.60 o -1 -3 1 201.90 211.52 1.96 o 0 -3 1 115.60 122.31 8.90 o 1 -3 1 11.80 10.90 1.30 o 2 -3 1 170.56 211.66 2.23 o 3 -3 1 0.21 0.04 0.21 o 4 -3 1 7.13 7.36 0.35 o 5 -3 1 65.47 59.84 1.24 o 6 -3 1 32.56 30.58 1.10 o 7 -3 1 4.22 3.43 0.58 o 8 -3 1 37.86 37.58 1.40 o -7 -2 1 15.77 13.72 1.02 o -6 -2 1 39.41 37.07 1.20 o -5 -2 1 0.99 0.26 0.44 o -4 -2 1 47.13 50.71 2.10 o -3 -2 1 571.58 640.90 57.40 o -2 -2 1 18.79 24.76 1.49 o -1 -2 1 174.65 153.37 25.17 o 0 -2 1 310.79 105.53 152.28 o 1 -2 1 118.45 136.69 1.45 o 2 -2 1 0.82 1.21 0.20 o 3 -2 1 0.09 0.04 0.19 o 4 -2 1 3.16 1.84 0.19 o 5 -2 1 0.29 0.69 0.29 o 6 -2 1 0.20 -0.02 0.61 o 7 -2 1 14.62 13.23 0.99 o 8 -2 1 45.15 46.67 1.52 o -8 -1 1 31.08 31.38 1.29 o -7 -1 1 21.32 17.72 1.08 o -6 -1 1 69.76 63.20 1.43 o -5 -1 1 201.95 219.13 3.11 o -4 -1 1 130.58 116.63 1.24 o -3 -1 1 466.04 502.36 3.55 o -2 -1 1 574.67 571.45 42.58 o -1 -1 1 60.61 74.95 0.94 o 0 -1 1 141.67 154.08 2.31 o 1 -1 1 88.91 107.71 1.15 o 2 -1 1 27.66 33.44 1.23 o 3 -1 1 12.32 9.22 1.47 o 4 -1 1 57.34 50.68 0.70 o 5 -1 1 3.73 4.22 0.37 o 6 -1 1 61.28 53.03 1.33 o 7 -1 1 7.31 8.35 0.67 o -8 0 1 73.05 73.63 1.86 o -7 0 1 6.35 6.85 0.62 o -6 0 1 1.46 2.41 0.33 o -5 0 1 0.63 1.17 0.29 o -4 0 1 28.87 31.33 0.53 o -3 0 1 55.89 62.71 0.62 o -2 0 1 595.93 604.48 36.19 o -1 0 1 0.67 0.75 0.11 o 0 0 1 328.10 341.69 4.39 o 1 0 1 105.95 104.48 1.13 o 2 0 1 1145.85 1116.57 93.78 o 3 0 1 680.97 581.81 160.50 o 4 0 1 123.13 116.49 16.36 o 5 0 1 41.91 46.03 1.12 o 6 0 1 5.45 6.04 0.51 o 7 0 1 0.00 1.02 0.72 o -8 1 1 62.49 57.05 1.59 o -7 1 1 0.19 -0.06 0.61 o -6 1 1 16.23 17.21 0.79 o -5 1 1 1.17 -0.02 0.45 o -4 1 1 38.41 40.46 1.38 o -3 1 1 4.34 1.55 0.53 o -2 1 1 211.40 84.68 96.15 o -1 1 1 151.72 123.62 1.11 o 0 1 1 8.29 6.68 1.45 o 1 1 1 60.08 51.15 12.36 o 2 1 1 211.65 260.14 8.08 o 3 1 1 140.67 159.64 15.11 o 4 1 1 1.16 0.75 0.28 o 5 1 1 20.59 13.62 0.72 o 6 1 1 63.29 46.16 1.38 o 7 1 1 3.60 4.09 0.45 o -8 2 1 0.02 0.32 0.57 o -7 2 1 0.09 -0.16 0.63 o -6 2 1 0.36 0.64 0.44 o -5 2 1 0.28 -0.37 0.37 o -4 2 1 29.41 35.37 0.56 o -3 2 1 536.26 505.48 105.57 o -2 2 1 7.26 3.32 0.85 o -1 2 1 183.94 121.01 9.06 o 0 2 1 464.92 357.20 91.83 o 1 2 1 212.48 135.51 49.08 o 2 2 1 76.69 91.23 2.81 o 3 2 1 90.39 81.71 10.64 o 4 2 1 42.47 34.08 0.94 o 5 2 1 272.87 219.72 2.51 o 6 2 1 2.23 1.50 0.50 o 7 2 1 14.49 11.96 0.96 o -8 3 1 6.34 4.86 0.52 o -7 3 1 2.90 2.52 0.47 o -6 3 1 15.23 14.49 0.74 o -5 3 1 226.71 231.80 3.11 o -4 3 1 1.98 3.07 0.19 o -3 3 1 888.59 961.45 111.46 o -2 3 1 197.43 235.98 1.87 o -1 3 1 226.21 149.60 6.35 o 0 3 1 1904.98 1622.90 485.96 o 1 3 1 19.58 22.16 6.92 o 2 3 1 320.53 290.87 11.27 o 3 3 1 70.81 52.80 1.08 o 4 3 1 2.75 0.99 0.31 o 5 3 1 9.58 13.66 0.88 o 6 3 1 4.02 2.24 0.44 o -8 4 1 72.86 77.05 1.80 o -7 4 1 3.55 3.06 0.53 o -6 4 1 9.97 10.45 0.68 o -5 4 1 0.74 0.00 0.41 o -4 4 1 0.33 20.18 7.62 o -3 4 1 9.01 8.05 0.36 o -2 4 1 1.94 0.85 0.16 o -1 4 1 518.78 318.64 104.06 o 0 4 1 344.11 275.22 102.13 o 1 4 1 33.41 30.15 11.48 o 2 4 1 91.54 91.46 1.37 o 3 4 1 192.37 192.18 2.14 o 4 4 1 0.33 0.60 0.60 o 5 4 1 15.58 18.48 1.02 o 6 4 1 4.63 6.32 0.56 o -8 5 1 5.75 6.51 0.54 o -7 5 1 31.53 30.21 1.26 o -6 5 1 146.46 137.90 2.06 o -5 5 1 27.96 23.48 0.84 o -4 5 1 80.26 89.64 1.39 o -3 5 1 0.56 0.14 0.46 o -2 5 1 84.27 63.62 30.59 o -1 5 1 50.80 35.10 3.70 o 0 5 1 0.00 0.65 0.24 o 1 5 1 38.25 34.01 0.91 o 2 5 1 288.67 221.25 2.29 o 3 5 1 32.13 26.92 0.96 o 4 5 1 9.42 9.99 0.75 o 5 5 1 3.23 3.19 0.50 o -8 6 1 22.15 19.30 1.07 o -7 6 1 3.44 5.61 0.62 o -6 6 1 251.50 249.98 2.82 o -5 6 1 142.95 153.93 2.07 o -4 6 1 0.41 -0.02 0.45 o -3 6 1 44.54 44.31 1.06 o -2 6 1 26.05 31.25 0.88 o -1 6 1 15.62 5.58 0.39 o 0 6 1 31.33 34.35 10.34 o 1 6 1 6.09 4.74 0.40 o 2 6 1 16.11 20.94 1.00 o 3 6 1 8.69 12.56 0.92 o 4 6 1 0.00 0.60 0.53 o -7 7 1 2.35 1.21 0.44 o -6 7 1 3.64 3.78 0.55 o -5 7 1 20.85 24.23 1.07 o -4 7 1 63.31 76.25 1.57 o -3 7 1 278.50 318.59 2.86 o -2 7 1 13.98 16.89 0.78 o -1 7 1 58.75 20.81 0.86 o 0 7 1 16.29 15.24 5.18 o 1 7 1 62.06 78.00 1.65 o 2 7 1 44.97 52.88 1.38 o 3 7 1 16.68 16.09 0.91 o 4 7 1 1.42 1.65 0.50 o -6 8 1 10.52 10.63 0.83 o -5 8 1 1.67 1.50 0.53 o -4 8 1 6.74 7.13 0.59 o -3 8 1 3.20 3.33 0.49 o -2 8 1 0.02 -0.36 0.73 o -1 8 1 0.65 0.73 0.50 o 0 8 1 2.25 2.59 0.69 o 1 8 1 0.79 0.53 0.55 o 2 8 1 0.00 0.25 0.71 o -6 9 1 0.39 1.14 0.45 o -5 9 1 16.68 19.10 1.11 o -4 9 1 34.21 40.86 1.31 o -3 9 1 21.08 26.91 1.08 o -2 9 1 40.41 43.67 1.33 o -1 9 1 29.25 14.86 0.96 o 0 9 1 48.93 43.85 21.31 o 1 9 1 3.56 4.73 0.61 o -4 10 1 2.90 2.72 0.53 o -3 10 1 23.09 13.28 1.00 o -2 10 1 14.13 12.33 0.97 o -1 10 1 7.37 5.17 0.57 o 0 -10 2 40.75 38.49 14.56 o 1 -10 2 0.15 0.04 0.73 o 2 -10 2 0.00 -0.46 0.74 o 3 -10 2 109.80 54.64 1.63 o -2 -9 2 9.66 11.65 0.99 o -1 -9 2 5.49 4.77 0.57 o 0 -9 2 13.24 10.34 4.42 o 1 -9 2 6.76 6.67 0.65 o 2 -9 2 195.83 224.92 2.81 o 3 -9 2 307.48 373.12 3.69 o 4 -9 2 4.80 4.09 0.50 o 5 -9 2 6.83 9.82 0.84 o -3 -8 2 100.98 125.11 2.30 o -2 -8 2 52.82 55.23 1.47 o -1 -8 2 62.11 74.47 1.72 o 0 -8 2 15.23 14.59 3.19 o 1 -8 2 51.29 41.92 1.26 o 2 -8 2 153.39 127.29 2.05 o 3 -8 2 78.83 79.15 1.68 o 4 -8 2 0.04 0.58 0.47 o 5 -8 2 2.23 2.73 0.48 o 6 -8 2 0.29 -0.40 0.65 o -4 -7 2 3.72 4.04 0.51 o -3 -7 2 297.15 307.25 3.22 o -2 -7 2 157.71 182.94 2.42 o -1 -7 2 0.57 0.89 0.35 o 0 -7 2 1.52 1.95 0.28 o 1 -7 2 2.38 2.93 0.37 o 2 -7 2 0.89 0.82 0.31 o 3 -7 2 24.34 27.89 0.94 o 4 -7 2 0.77 1.10 0.46 o 5 -7 2 31.78 33.19 1.25 o 6 -7 2 2.90 3.70 0.48 o -5 -6 2 93.40 105.01 2.05 o -4 -6 2 15.16 16.14 0.89 o -3 -6 2 271.32 297.82 2.95 o -2 -6 2 2.55 1.68 0.35 o -1 -6 2 42.06 50.61 1.12 o 0 -6 2 4.28 5.47 0.31 o 1 -6 2 45.49 50.99 1.09 o 2 -6 2 0.77 1.04 0.30 o 3 -6 2 13.02 13.16 0.67 o 4 -6 2 0.05 -0.36 0.44 o 5 -6 2 0.04 0.29 0.62 o 6 -6 2 2.92 2.20 0.55 o 7 -6 2 19.68 20.03 1.13 o -6 -5 2 1.10 1.07 0.47 o -5 -5 2 14.96 14.39 1.01 o -4 -5 2 12.14 12.29 0.87 o -3 -5 2 4.82 3.07 0.35 o -2 -5 2 23.74 28.79 0.85 o -1 -5 2 124.94 146.05 8.10 o 0 -5 2 0.34 -0.30 0.30 o 1 -5 2 160.90 177.50 14.32 o 2 -5 2 16.41 13.34 1.78 o 3 -5 2 159.89 193.80 2.83 o 4 -5 2 44.42 49.68 1.14 o 5 -5 2 6.28 7.32 0.52 o 6 -5 2 3.83 2.80 0.55 o 7 -5 2 30.59 31.91 1.27 o -7 -4 2 6.54 5.47 0.57 o -6 -4 2 0.00 0.17 0.74 o -5 -4 2 2.81 2.99 0.51 o -4 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